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In molecular research, simulation \& design of molecules are key areas with significant implications for drug development, material science, and other fields. Current classical computational power falls inadequate to simulate any more than small molecules, let alone protein chains on hundreds of peptide. Therefore these experiment are done physically in wet-lab, but it takes a lot of time \& not possible to examine every molecule due to the size of the search area, tens of billions of dollars are spent every year in these research experiments. Molecule simulation \& design has lately advanced significantly by machine learning models, A fresh perspective on the issue of chemical synthesis is provided by deep generative models for graph-structured data. By optimising differentiable models that produce molecular graphs directly, it is feasible to avoid costly search techniques in the discrete and huge space of chemical structures. But these models also suffer from computational limitations when dimensions become huge and consume huge amount of resources. Quantum Generative machine learning in recent years have shown some empirical results promising significant advantages over classical counterparts.

Quantum computing is a promising paradigm based on quantum theory for performing fast computations. Quantum algorithms are expected to surpass their classical counterparts in terms of computational complexity for certain tasks, including machine learning. In this paper, we design, implement, and evaluate three hybrid quantum k-Means algorithms, exploiting different degree of parallelism. Indeed, each algorithm incrementally leverages quantum parallelism to reduce the complexity of the cluster assignment step up to a constant cost. In particular, we exploit quantum phenomena to speed up the computation of distances. The core idea is that the computation of distances between records and centroids can be executed simultaneously, thus saving time, especially for big datasets. We show that our hybrid quantum k-Means algorithms can be more efficient than the classical version, still obtaining comparable clustering results.

Within the coming decades, artificial general intelligence (AGI) may surpass human capabilities at a wide range of important tasks. We outline a case for expecting that, without substantial effort to prevent it, AGIs could learn to pursue goals which are very undesirable (in other words, misaligned) from a human perspective. We argue that AGIs trained in similar ways as today's most capable models could learn to act deceptively to receive higher reward; learn internally-represented goals which generalize beyond their training distributions; and pursue those goals using power-seeking strategies. We outline how the deployment of misaligned AGIs might irreversibly undermine human control over the world, and briefly review research directions aimed at preventing these problems.

Quantum image processing draws a lot of attention due to faster data computation and storage compared to classical data processing systems. Converting classical image data into the quantum domain and state label preparation complexity is still a challenging issue. The existing techniques normally connect the pixel values and the state position directly. Recently, the EFRQI (efficient flexible representation of the quantum image) approach uses an auxiliary qubit that connects the pixel-representing qubits to the state position qubits via Toffoli gates to reduce state connection. Due to the twice use of Toffoli gates for each pixel connection still it requires a significant number of bits to connect each pixel value. In this paper, we propose a new SCMFRQI (state connection modification FRQI) approach for further reducing the required bits by modifying the state connection using a reset gate rather than repeating the use of the same Toffoli gate connection as a reset gate. Moreover, unlike other existing methods, we compress images using block-level for further reduction of required qubits. The experimental results confirm that the proposed method outperforms the existing methods in terms of both image representation and compression points of view.

Informed consent has become increasingly salient for data privacy and its regulation. Entities from governments to for-profit companies have addressed concerns about data privacy with policies that enumerate the conditions for personal data storage and transfer. However, increased enumeration of and transparency in data privacy policies has not improved end-users' comprehension of how their data might be used: not only are privacy policies written in legal language that users may struggle to understand, but elements of these policies may compose in such a way that the consequences of the policy are not immediately apparent. We present a framework that uses Answer Set Programming (ASP) -- a type of logic programming -- to formalize privacy policies. Privacy policies thus become constraints on a narrative planning space, allowing end-users to forward-simulate possible consequences of the policy in terms of actors having roles and taking actions in a domain. We demonstrate through the example of the Health Insurance Portability and Accountability Act (HIPAA) how to use the system in various ways, including asking questions about possibilities and identifying which clauses of the law are broken by a given sequence of events.

We introduce a first-order quantum programming language, named FOQ, whose terminating programs are reversible. We restrict FOQ to a strict and tractable subset, named PFOQ, of terminating programs with bounded width, that provides a first programming language-based characterization of the quantum complexity class FBQP. Finally, we present a tractable semantics-preserving algorithm compiling a PFOQ program to a quantum circuit of size polynomial in the number of input qubits.

This thesis introduces quantum natural language processing (QNLP) models based on a simple yet powerful analogy between computational linguistics and quantum mechanics: grammar as entanglement. The grammatical structure of text and sentences connects the meaning of words in the same way that entanglement structure connects the states of quantum systems. Category theory allows to make this language-to-qubit analogy formal: it is a monoidal functor from grammar to vector spaces. We turn this abstract analogy into a concrete algorithm that translates the grammatical structure onto the architecture of parameterised quantum circuits. We then use a hybrid classical-quantum algorithm to train the model so that evaluating the circuits computes the meaning of sentences in data-driven tasks. The implementation of QNLP models motivated the development of DisCoPy (Distributional Compositional Python), the toolkit for applied category theory of which the first chapter gives a comprehensive overview. String diagrams are the core data structure of DisCoPy, they allow to reason about computation at a high level of abstraction. We show how they can encode both grammatical structures and quantum circuits, but also logical formulae, neural networks or arbitrary Python code. Monoidal functors allow to translate these abstract diagrams into concrete computation, interfacing with optimised task-specific libraries. The second chapter uses DisCopy to implement QNLP models as parameterised functors from grammar to quantum circuits. It gives a first proof-of-concept for the more general concept of functorial learning: generalising machine learning from functions to functors by learning from diagram-like data. In order to learn optimal functor parameters via gradient descent, we introduce the notion of diagrammatic differentiation: a graphical calculus for computing the gradients of parameterised diagrams.

Recent advances of data-driven machine learning have revolutionized fields like computer vision, reinforcement learning, and many scientific and engineering domains. In many real-world and scientific problems, systems that generate data are governed by physical laws. Recent work shows that it provides potential benefits for machine learning models by incorporating the physical prior and collected data, which makes the intersection of machine learning and physics become a prevailing paradigm. In this survey, we present this learning paradigm called Physics-Informed Machine Learning (PIML) which is to build a model that leverages empirical data and available physical prior knowledge to improve performance on a set of tasks that involve a physical mechanism. We systematically review the recent development of physics-informed machine learning from three perspectives of machine learning tasks, representation of physical prior, and methods for incorporating physical prior. We also propose several important open research problems based on the current trends in the field. We argue that encoding different forms of physical prior into model architectures, optimizers, inference algorithms, and significant domain-specific applications like inverse engineering design and robotic control is far from fully being explored in the field of physics-informed machine learning. We believe that this study will encourage researchers in the machine learning community to actively participate in the interdisciplinary research of physics-informed machine learning.

Forecasting has always been at the forefront of decision making and planning. The uncertainty that surrounds the future is both exciting and challenging, with individuals and organisations seeking to minimise risks and maximise utilities. The large number of forecasting applications calls for a diverse set of forecasting methods to tackle real-life challenges. This article provides a non-systematic review of the theory and the practice of forecasting. We provide an overview of a wide range of theoretical, state-of-the-art models, methods, principles, and approaches to prepare, produce, organise, and evaluate forecasts. We then demonstrate how such theoretical concepts are applied in a variety of real-life contexts. We do not claim that this review is an exhaustive list of methods and applications. However, we wish that our encyclopedic presentation will offer a point of reference for the rich work that has been undertaken over the last decades, with some key insights for the future of forecasting theory and practice. Given its encyclopedic nature, the intended mode of reading is non-linear. We offer cross-references to allow the readers to navigate through the various topics. We complement the theoretical concepts and applications covered by large lists of free or open-source software implementations and publicly-available databases.

Driven by the visions of Internet of Things and 5G communications, the edge computing systems integrate computing, storage and network resources at the edge of the network to provide computing infrastructure, enabling developers to quickly develop and deploy edge applications. Nowadays the edge computing systems have received widespread attention in both industry and academia. To explore new research opportunities and assist users in selecting suitable edge computing systems for specific applications, this survey paper provides a comprehensive overview of the existing edge computing systems and introduces representative projects. A comparison of open source tools is presented according to their applicability. Finally, we highlight energy efficiency and deep learning optimization of edge computing systems. Open issues for analyzing and designing an edge computing system are also studied in this survey.